3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid

C11H15ClN2O3 — CID 43639447

IUPAC3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-3-14-6-8(12)5-9(14)11(17)13-7(2)4-10(15)16/h5-7H,3-4H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOMBGZYGBYLEAIV-UHFFFAOYSA-N
MW258.70 g/mol
LogP1.75
Rot. Bonds5

About 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid

3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 43639447) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID43639447
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(C)CC(=O)O
InChIInChI=1S/C11H15ClN2O3/c1-3-14-6-8(12)5-9(14)11(17)13-7(2)4-10(15)16/h5-7H,3-4H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyOMBGZYGBYLEAIV-UHFFFAOYSA-N
XLogP1.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43639423
4-chloro-1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrrole-2-carboxamide
CID 114177451
N-[(2R)-1-aminopropan-2-yl]-4-chloro-1-propylpyrrole-2-carboxamide
CID 104877038
4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
CID 113282529
2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220669
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 61262853
4-amino-1-ethyl-N-[(2S)-1-hydroxypropan-2-yl]pyrrole-2-carboxamide
CID 93254381
3-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]butanoic acid
CID 43360868
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid (CID 43639447) is 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid is CCn1cc(Cl)cc1C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is OMBGZYGBYLEAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-3-14-6-8(12)5-9(14)11(17)13-7(2)4-10(15)16/h5-7H,3-4H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid?
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 258.70 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).